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Topics Author Replies Views Last Modified
Bug in OpenMXArtem Pulkin212852021/08/01 11:11
by T. Ozaki
ScalingSamuel Dechamps19682021/08/01 10:32
by T. Ozaki
Error with gcc v10 +Samuel Dechamps28682021/07/30 12:41
by T. Ozaki
Error occurs when NEB calculation runs Ninomiya711822021/07/21 10:42
by Ninomiya
convegence problems with corehole calculationsPavel Ondračka812812021/07/20 18:41
by T. Ozaki
Temperature fluctations in NVT Nose Hoover MD calculationsLovleen Kaur410472021/07/20 17:27
by Lovleen Kaur
basic question about DFT-NEGFRK18782021/07/20 11:00
by T. Ozaki
Charge density distribution from the bottom conduction band and top valence bandZ58622021/07/20 10:51
by T. Ozaki
Absolute core electron binding energies with surface slabPavel Ondracka1911442021/07/12 23:01
by Pavel Ondracka
Kgird dependence of HS.out valuePES217i38332021/07/02 09:10
by T. Ozaki
Mass of Heat Bath for Nose-Hoover thermostatMauro Sgroi317712021/06/25 16:52
by Lovleen Kaur
Memory problem in supercomputersNinomiya1014742021/06/19 20:55
by Ninomiya
My Workstation restart just when the calculation start runing L.Bechohra28032021/06/17 04:37
by L.Bechohra
kSpin Error: No Bands are FoundSimba169012021/06/15 01:07
by Naoya Yamaguchi
Wrong band structure of BaSnO3 from OpenMXZuzhang Lin513942021/06/13 22:16
by T. Ozaki
Unit of x-axis (k-points) in BANDDAT1 file?Simba57812021/06/13 18:59
by Naoya Yamaguchi
How to Resume the calculations after it crashedSimba37502021/06/13 03:59
by Naoya Yamaguchi
Different Z2 Invariants with and without Band.dispersion 'on'Simba48302021/06/09 22:48
by T. Ozaki
Non-Integer Chern Number (CN)?Simba69482021/06/04 14:21
by Naoya Yamaguchi
SCF setting about geometry optimization or variable cell optimizationZ28152021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin714832021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka18012021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani08632021/05/25 05:53
by mani
Chern numberwlliu710052021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao29702021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ28212021/05/12 21:17
by Z
PAO visulizationXin37452021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani618272021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani216522021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2419402021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam110812021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza910582021/04/15 02:17
by Naoya Yamaguchi
Crys-MnO example from workSergey511022021/04/11 18:42
by Mehdi
about "Automatic running test with large-scale systems" (openmx3.9)Hiromi Hayashi08192021/03/30 17:34
by Hiromi Hayashi
Compilation Error: openmx 3.9 Renato213362021/03/04 11:47
by Renato
installatin openmx3.9 with intel-fortran compilersmani1018992021/03/02 23:07
by mehdi
Negative charge Nd ions within DFT+U calculationAleksey112382021/02/19 15:00
by Jhon W. Gonzalez
NEB: how to decide the MD.Opt.criterion valueBorong611782021/02/05 10:27
by Borong
No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop.Riemann Dearakhshan18922020/12/31 18:56
by Naoya Yamaguchi
STM Simulation doesn't work when solver is ClusterKelvin19732020/12/28 02:42
by Naoya Yamaguchi
How to analyze Orbital magnetic MomentChen Yaqing010522020/12/27 20:58
by Chen Yaqing
determination of Exchange coupling parameterreza412742020/12/22 07:14
by reza
About euler angleLiu Jie09222020/12/16 22:28
by Liu Jie
How to relate the sequence for the orbital to atomic orbitalsRiemann Dearakhshan09582020/12/16 03:05
by Riemann Dearakhshan
In the ACE Model:What are the criteria for setting the start values?Zhenzhen Luo 111192020/12/14 19:39
by Naoya Yamaguchi
Label d-orbitals in PDOSLovleen Kaur312982020/12/14 14:19
by Lovleen Kaur
Filename.dden.cube fileRiemann Dearakhshan110352020/12/14 13:40
by Naoya Yamaguchi
Parameter about SymmetryLiu Jie010272020/12/14 11:45
by Liu Jie
scf.kgrid and scf.cutoffyeganeh nasr010312020/12/13 18:53
by yeganeh nasr
Question about the sum of PDOSLiu Jie211672020/12/12 18:31
by Liu Jie

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